Vibrational Frequencies calculated at QCISD/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1' |
3132 |
3005 |
0.00 |
|
|
|
| 2 |
A2" |
404 |
387 |
68.29 |
|
|
|
| 3 |
E' |
3324 |
3189 |
4.21 |
|
|
|
| 3 |
E' |
3324 |
3189 |
4.21 |
|
|
|
| 4 |
E' |
1416 |
1358 |
1.62 |
|
|
|
| 4 |
E' |
1416 |
1358 |
1.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6507.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6243.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.